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https://github.com/dftbplus/dftbplus

DFTB+ general package for performing fast atomistic simulations
https://github.com/dftbplus/dftbplus

atomistic-simulations density-functional-theory dftb quantum-mechanics tight-binding

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DFTB+ general package for performing fast atomistic simulations

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README 

        
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DFTB+: general package for performing fast atomistic calculations

*****************************************************************



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DFTB+ is a software package for carrying out fast quantum mechanical atomistic

calculations based on the Density Functional Tight Binding method. The most

recent features are described in the (open access) `DFTB+ paper

`_.



|DFTB+ logo|



DFTB+ can be either used as a standalone program or integrated into other

software packages as a library.



Installation

============



Obtaining via Conda

-------------------



The preferred way of obtaining DFTB+ is to install it via the conda package

management framework using `Miniconda

`_ or `Anaconda

`_. Make sure to add/enable the

``conda-forge`` channel in order to be able to access DFTB+, and ensure that

the ``conda-forge`` channel is the first repository to be searched for

packages. (Please consult the conda documentation for how to set-up your conda

environment.)



We recommend the use of the `mamba installer `_,

as we have experienced dependency resolution problems with the original conda

installer in the past::



  conda install -n base mamba



We provide several build variants, choose the one suiting your needs. For

example, by issuing ::



  mamba install 'dftbplus=*=nompi_*'



or ::



  mamba install 'dftbplus=*=mpi_mpich_*'



or ::



  mamba install 'dftbplus=*=mpi_openmpi_*'



to get the last stable release of DFTB+ with, respectively, serial

(OpenMP-threaded) build or with MPI-parallelized build using either the MPICH or

the Open MPI framework.



Downloading the binary

----------------------



A non-MPI (OpenMP-threaded) distribution of the latest stable release can be

found on the `stable release page

`_.



Building from source

--------------------



**Note:** This section describes the building with default settings (offering

only a subset of all possible features in DFTB+) in a typical Linux

environment. For more detailed information on the build customization and the

build process, consult the **detailed building instructions** in `INSTALL.rst

`_.



Download the source code from the `stable release page

`_.



You need CMake (>= 3.16) to build DFTB+. If your environment offers no CMake or

only an older one, you can easily install the latest CMake via Python's ``pip``

command::



  pip install cmake



Start CMake by passing your compilers as environment variables (``FC`` and

``CC``), and the location where the code should be installed and the build

directory (``_build``) as options::



  FC=gfortran CC=gcc cmake -DCMAKE_INSTALL_PREFIX=$HOME/opt/dftb+ -B _build .



If the configuration was successful, start the build with::



  cmake --build _build -- -j



After successful build, you should test the code. First download the files

needed for the test ::



  ./utils/get_opt_externals slakos

  ./utils/get_opt_externals gbsa



or ::

  

  ./utils/get_opt_externals ALL



and then run the tests with ::



  pushd _build; ctest -j; popd



If the tests were successful, install the package with ::



  cmake --install _build



For further details see the `detailed building instructions `_.



Parameterisations

=================



In order to carry out calculations with DFTB+, you need according

parameterisations (a.k.a. Slater-Koster files). You can download them from

`dftb.org `_.



Documentation

=============



Consult following resources for documentation:



* `Step-by-step instructions with selected examples (DFTB+ Recipes)

  `_



* `Reference manual describing all features (DFTB+ Manual)

  `_



Citing

======



When publishing results obtained with DFTB+, please cite following works:



* `DFTB+, a software package for efficient approximate density functional theory

  based atomistic simulations; J. Chem. Phys. 152, 124101 (2020)

  `_



* Reference publications of the Slater-Koster parameterization sets you

  used. (See `dftb.org `_ for the references.)



* Methodological papers relevant to your calculations (e.g. excited states,

  electron-transport, third order DFTB etc.). References to these can be found

  in the `DFTB+ manual

  `_.



Contributing

============



New features, bug fixes, documentation, tutorial examples and code testing is

welcome in the DFTB+ developer community!



The project is `hosted on github `_.

Please check `CONTRIBUTING.rst `_ and the `DFTB+ developers

guide `_ for guide lines.



We are looking forward to your pull request!



License

=======



DFTB+ is released under the GNU Lesser General Public License. See the included

`LICENSE `_ file for the detailed licensing conditions.



.. |DFTB+ logo| image:: https://www.dftbplus.org/fileadmin/DFTBPLUS/images/DFTB-Plus-Icon_06_f_150x150.png

    :alt: DFTB+ website

    :scale: 100%

    :target: https://dftbplus.org/



.. |lgpl badge| image:: http://www.dftbplus.org/fileadmin/DFTBPLUS/images/license-GNU-LGPLv3-blue.svg

    :alt: LGPL v3.0

    :scale: 100%

    :target: https://opensource.org/licenses/LGPL-3.0